N,5-dimethyl-N-(propan-2-yl)-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 728128
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C22H26N4OS/c1-13(2)26(4)22(27)19-14(3)18-20(23-12-24-21(18)28-19)25-17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,12-13,17H,7,9,11H2,1-4H3,(H,23,24,25)
• InChIKey: LKRGMXNAZRKRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(propan-2-yl)-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-N,5-dimethyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-N,5-dimethyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.738281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.789622
• LogD (pH = 7.4): 4.790943
• Log P: 4.7909603
• 摩尔折射率: 116.1812 cm^3
• 极化性: 43.317276 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3